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A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs
In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logP(o/w)) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genet...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5515958/ https://www.ncbi.nlm.nih.gov/pubmed/28720783 http://dx.doi.org/10.1038/s41598-017-05964-z |
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author | Bahmani, Asrin Saaidpour, Saadi Rostami, Amin |
author_facet | Bahmani, Asrin Saaidpour, Saadi Rostami, Amin |
author_sort | Bahmani, Asrin |
collection | PubMed |
description | In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logP(o/w)) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genetic algorithm/multiple linear regressions (GA/MLR) the most relevant descriptors were selected to build a QSPR model. The robustness of the model was characterized by the statistical validation and applicability domain (AD). The prediction results from MLR are in good agreement with the experimental values. The R(2) and Q(2) (LOO) for MLR are 0.9433, 0.9341. The AD of the model was analyzed based on the Williams plot. The effects of different selected descriptors are described. |
format | Online Article Text |
id | pubmed-5515958 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-55159582017-07-19 A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs Bahmani, Asrin Saaidpour, Saadi Rostami, Amin Sci Rep Article In this paper, multiple linear regression (MLR) was used to build quantitative structure property relationship (QSPR) of n-octanol-water partition coefficient (logP(o/w)) of 195 substituted aromatic drugs. The molecular descriptors were calculated for each compound by the VLifeMDS. By applying genetic algorithm/multiple linear regressions (GA/MLR) the most relevant descriptors were selected to build a QSPR model. The robustness of the model was characterized by the statistical validation and applicability domain (AD). The prediction results from MLR are in good agreement with the experimental values. The R(2) and Q(2) (LOO) for MLR are 0.9433, 0.9341. The AD of the model was analyzed based on the Williams plot. The effects of different selected descriptors are described. Nature Publishing Group UK 2017-07-18 /pmc/articles/PMC5515958/ /pubmed/28720783 http://dx.doi.org/10.1038/s41598-017-05964-z Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Bahmani, Asrin Saaidpour, Saadi Rostami, Amin A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs |
title | A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs |
title_full | A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs |
title_fullStr | A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs |
title_full_unstemmed | A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs |
title_short | A Simple, Robust and Efficient Computational Method for n-Octanol/Water Partition Coefficients of Substituted Aromatic Drugs |
title_sort | simple, robust and efficient computational method for n-octanol/water partition coefficients of substituted aromatic drugs |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5515958/ https://www.ncbi.nlm.nih.gov/pubmed/28720783 http://dx.doi.org/10.1038/s41598-017-05964-z |
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